1.0 2016-10-03 18:04:33 UTC 2020-05-11 20:25:06 UTC BMDB0010334 BMDB10334 Ketoprofen glucuronide 1-(3-Benzoyl-alpha-methylbenzeneacetate) beta-D-glucopyranuronic acid 1-(3-Benzoyl-alpha-methylbenzeneacetate) beta-delta-glucopyranuronic acid DL-Ketoprofen glucuronide (2S,3S,4S,5R,6S)-6-{[2-(3-benzoylphenyl)propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate Ketoprofen glucuronide C22H22O9 430.4047 430.126382302 (2S,3S,4S,5R,6S)-6-{[2-(3-benzoylphenyl)propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid ketoprofen glucuronide 76690-94-3 CC(C(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C1=CC(=CC=C1)C(=O)C1=CC=CC=C1 InChI=1S/C22H22O9/c1-11(13-8-5-9-14(10-13)15(23)12-6-3-2-4-7-12)21(29)31-22-18(26)16(24)17(25)19(30-22)20(27)28/h2-11,16-19,22,24-26H,1H3,(H,27,28)/t11?,16-,17-,18+,19-,22-/m0/s1 PBTXSZZKPHBHMA-LYFYOZKASA-N belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups. Organic compounds Benzenoids Benzene and substituted derivatives Benzophenones Benzophenones Acetals Aryl-phenylketones Benzoyl derivatives Beta hydroxy acids and derivatives Carboxylic acid esters Carboxylic acids Dicarboxylic acids and derivatives Diphenylmethanes Hexoses Hydrocarbon derivatives O-glucuronides Organic oxides Oxacyclic compounds Oxanes Polyols Pyrans Secondary alcohols 1-o-glucuronide Acetal Alcohol Aromatic heteromonocyclic compound Aryl ketone Aryl-phenylketone Benzophenone Benzoyl Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Dicarboxylic acid or derivatives Diphenylmethane Glucuronic acid or derivatives Hexose monosaccharide Hydrocarbon derivative Hydroxy acid Ketone Monosaccharide O-glucuronide Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Pyran Secondary alcohol Aromatic heteromonocyclic compounds Solid logp 1.26 ALOGPS logs -2.86 ALOGPS logp 1.67 ChemAxon pka_strongest_acidic 3.24 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac (2S,3S,4S,5R,6S)-6-{[2-(3-benzoylphenyl)propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid ChemAxon average_mass 430.4047 ChemAxon mono_mass 430.126382302 ChemAxon smiles CC(C(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C1=CC(=CC=C1)C(=O)C1=CC=CC=C1 ChemAxon formula C22H22O9 ChemAxon inchi InChI=1S/C22H22O9/c1-11(13-8-5-9-14(10-13)15(23)12-6-3-2-4-7-12)21(29)31-22-18(26)16(24)17(25)19(30-22)20(27)28/h2-11,16-19,22,24-26H,1H3,(H,27,28)/t11?,16-,17-,18+,19-,22-/m0/s1 ChemAxon inchikey PBTXSZZKPHBHMA-LYFYOZKASA-N ChemAxon polar_surface_area 150.59 ChemAxon refractivity 104.81 ChemAxon polarizability 42.93 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 8 ChemAxon donor_count 4 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon number_of_rings 3 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 102243 Specdb::MsMs 102244 Specdb::MsMs 102245 Specdb::MsMs 168024 Specdb::MsMs 168025 Specdb::MsMs 168026 Specdb::MsMs 2760599 Specdb::MsMs 2760600 Specdb::MsMs 2760601 Specdb::MsMs 2944629 Specdb::MsMs 2944630 Specdb::MsMs 2944631 Specdb::CMs 13181 Specdb::CMs 39456 Specdb::CMs 160490 Kidney Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 Liver Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 FDB027486 116053 131281 Beta-D-Glucuronides